Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S

This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cle

The structural properties of ternary chalcopyrite AgAlSe2 compound alloys and thin films that prepared by the thermal evaporation method at room temperature on glass substrate with a deposition rate (5±0.1) nm s-1 for different values of thickness (250,500 and 750±20) nm, have been studied, using X-ray diffraction technology. As well as, the optical properties of the prepared films have been investigated. The structural investigated shows that the alloy has polycrystalline structure of tetragonal type with preferential orientation (112), while the films have amorphous structure. Optical measurement shows that AgAlSe2 films have high absorption in the range of wavelength (350-700 nm). The optical energy gap for allowed direct transition we

  The structural properties of ternary chalcopyrite AgAlSe2 compound alloys and thin films that prepared by the thermal evaporation method at room temperature on glass substrate with a deposition rate (5±0.1) nm s-1 for different values of thickness (250,500 and 750±20) nm, have been studied, using X-ray diffraction technology. As well as, the optical properties of the prepared films have been investigated. The structural investigated shows that the alloy has polycrystalline structure of tetragonal type with preferential orientation (112), while the films have amorphous structure. Optical measurement shows that AgAlSe2 films have high absorption in the range of wavelength (350-700 nm). The optical energy gap for allowed direct

    In this study the as-deposited and heat treated at 423K of conductive blend graphene oxide (GO)/ poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT:PSS) thin films was prepared with different PEDOT:PSS concentration (0, 0.25, 0.5, 0.75 and 1)w/w on pre-cleaned glass substrate by spin coater. The XRD analysis indicate the existence of the preffered peak (001) of GO around 2θ=8.24° which is domain in all GO/ PEDOT:PSS films characterized for GO, this result approve the good quality of the PEDOT:PSS dispersion in GO, this peak shifted to the lower 2θ with increasing PEDOT:PSS concentration and after annealing process. The scanning electron microscopy (SEM) images and atomic force microscopy (AFM) clearly sh

The effect of annealing on the structural and optical properties of Antimony trisulfide (Sb2S3) is investigated. Sb2S3 powder is vaporized on clean glass substrates at room temperature under high vacuum pressure to form thin films. The structural research was done with the aid of X-ray diffraction (XRD) and atomic force microscopy (AFM). The amorphous to the polycrystalline transformation of these thin films was shown by X-ray diffraction analysis after thermal annealing. These films' morphology is explained. The absorption coefficient and optical energy gap of the investigated films are calculated using transmission spectra. Both samples have strong absorption in the visible spectrum, according to UV-visible absorption spectra. The optical

    Pulsed laser ablation in liquid (PLAL) technique can produce high purity nanoparticles, it is a top-down physical method based on the principle of dividing metal ion bulk precursors into metal atoms, this method was used in this work to synthesis cobalt nanoparticals (CoPNs) with the use of Nd: YAG laser with two wavelengths (355 nm) and (532 nm) at energies (500 mJ) and (600 mJ) respectively, with number of pulses (1000,1100, 1200, 1300, and 1400) for each wavelength. The properties of the prepared nanoparticles were studied by UV-Vis, XRD, SEM with EDX, AFM, and FTIR analysis and then its antibacterial activity was studied by applying it on two types of bacteria with gram-positive (Staphylococcus aureus, Streptococc

   This study included preparation for the unsaturated polyester samples before and after reinforced by the Alumina oxide powder of different volume fraction amounting (2%,4%,6%).    And this research included the study of some of mechanical properties such as (Hardness,compressive,wear).     The results showed that the increase of the hardness and compressive strength after the reinforced and the increase with the volume fraction increase.   As the wear test shows that the wear rate increases with applied load increase(5,10,15) from  (10.6-18.6) gm/cm befor reninforced and from(5.4-15.2)gm/cm,(4.7-12.9)gm/cm,(48.1)gm/cm,after reinforced from the different volume fraction, and t